N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

C11H16N2O6S — CID 62333715

IUPACN-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6S/c1-8(14)7-12(2)20(17,18)9-4-5-11(19-3)10(6-9)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyWFPQQCDFFUZADV-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.60
Rot. Bonds6

About N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 62333715) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID62333715
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6S/c1-8(14)7-12(2)20(17,18)9-4-5-11(19-3)10(6-9)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyWFPQQCDFFUZADV-UHFFFAOYSA-N
XLogP0.60
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55542292
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 115741211
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (CID 62333715) is N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is WFPQQCDFFUZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8(14)7-12(2)20(17,18)9-4-5-11(19-3)10(6-9)13(15)16/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62333715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).